CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at HSEh1PBE/TZVP

	hartrees
Energy at 0K	-342.176160
Energy at 298.15K
HF Energy	-342.176160
Nuclear repulsion energy	246.518548

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HSEh1PBE/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3076	2954	56.41
2	A₁	1956	1878	664.50
3	A₁	1552	1490	1.05
4	A₁	1403	1347	0.27
5	A₁	1223	1175	252.02
6	A₁	961	923	10.20
7	A₁	845	811	39.41
8	A₁	733	703	0.94
9	A₂	3103	2979	0.00
10	A₂	1251	1201	0.00
11	A₂	1173	1127	0.00
12	A₂	186i	179i	0.00
13	B₁	3126	3001	38.94
14	B₁	1276	1225	1.25
15	B₁	862	828	0.50
16	B₁	763	733	25.26
17	B₁	137	132	2.07
18	B₂	3070	2948	23.51
19	B₂	1538	1477	6.13
20	B₂	1413	1357	13.97
21	B₂	1210	1162	2.47
22	B₂	1050	1008	331.20
23	B₂	757	727	3.64
24	B₂	513	493	0.16

Unscaled Zero Point Vibrational Energy (zpe) 16403.2 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 15748.7 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/TZVP

A	B	C
0.26466	0.12943	0.08986

See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.863
O2	0.000	0.000	2.041
O3	0.000	1.126	0.058
O4	0.000	-1.126	0.058
C5	0.000	0.772	-1.281
C6	0.000	-0.772	-1.281
H7	-0.887	1.184	-1.767
H8	0.887	1.184	-1.767
H9	0.887	-1.184	-1.767
H10	-0.887	-1.184	-1.767

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1779	1.3844	1.3844	2.2786	2.2786	3.0176	3.0176	3.0176	3.0176
O2	1.1779		2.2806	2.2806	3.4103	3.4103	4.0853	4.0853	4.0853	4.0853
O3	1.3844	2.2806		2.2521	1.3844	2.3227	2.0299	2.0299	3.0744	3.0744
O4	1.3844	2.2806	2.2521		2.3227	1.3844	3.0744	3.0744	2.0299	2.0299
C5	2.2786	3.4103	1.3844	2.3227		1.5445	1.0921	1.0921	2.2020	2.2020
C6	2.2786	3.4103	2.3227	1.3844	1.5445		2.2020	2.2020	1.0921	1.0921
H7	3.0176	4.0853	2.0299	3.0744	1.0921	2.2020		1.7740	2.9582	2.3672
H8	3.0176	4.0853	2.0299	3.0744	1.0921	2.2020	1.7740		2.3672	2.9582
H9	3.0176	4.0853	3.0744	2.0299	2.2020	1.0921	2.9582	2.3672		1.7740
H10	3.0176	4.0853	3.0744	2.0299	2.2020	1.0921	2.3672	2.9582	1.7740

picture of Ethylene carbonate state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C5	110.763	C1	O4	C6	110.763
O2	C1	O3	125.571	O2	C1	O4	125.571
O3	C1	O4	108.858	O3	C5	C6	104.808
O3	C5	H7	109.535	O3	C5	H8	109.535
O4	C6	C5	104.808	O4	C6	H9	109.535
O4	C6	H10	109.535	C5	C6	H9	112.129
C5	C6	H10	112.129	C6	C5	H7	112.129
C6	C5	H8	112.129	H7	C5	H8	108.622
H9	C6	H10	108.622

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.293
2	O	-0.276
3	O	-0.164
4	O	-0.164
5	C	-0.126
6	C	-0.126
7	H	0.140
8	H	0.140
9	H	0.140
10	H	0.140

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-5.038	5.038
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.157	0.000	0.000
y	0.000	-36.656	0.000
z	0.000	0.000	-36.187

Traceless
	x	y	z
x	4.264	0.000	0.000
y	0.000	-2.484	0.000
z	0.000	0.000	-1.781

Polar
3z²-r²	-3.561
x²-y²	4.499
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.665	0.000	0.000
y	0.000	5.666	0.000
z	0.000	0.000	7.872

<r²> (average value of r²) Å²

<r²>	128.077
(<r²>)^1/2	11.317

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HSEh1PBE/TZVP

	hartrees
Energy at 0K	-342.177087
Energy at 298.15K	-342.183517
HF Energy	-342.177087
Nuclear repulsion energy	247.144443

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HSEh1PBE/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3131	3006	17.27
2	A	3049	2928	29.14
3	A	1960	1882	647.07
4	A	1539	1478	1.65
5	A	1408	1352	4.95
6	A	1261	1211	21.38
7	A	1221	1172	177.62
8	A	1158	1112	44.42
9	A	965	926	3.72
10	A	840	806	42.98
11	A	731	702	1.24
12	A	148	143	0.56
13	B	3141	3016	21.33
14	B	3056	2934	45.02
15	B	1530	1469	8.41
16	B	1406	1350	12.35
17	B	1279	1228	4.76
18	B	1186	1139	3.73
19	B	1045	1003	295.97
20	B	905	869	15.58
21	B	776	745	25.63
22	B	687	660	1.39
23	B	513	493	0.32
24	B	150	144	1.74

Unscaled Zero Point Vibrational Energy (zpe) 16543.1 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 15883.0 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/TZVP

A	B	C
0.26641	0.12992	0.09119

See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.858
O2	0.000	0.000	2.036
O3	0.000	1.126	0.047
O4	0.000	-1.126	0.047
C5	0.200	0.738	-1.270
C6	-0.200	-0.738	-1.270
H7	-0.417	1.348	-1.930
H8	1.253	0.872	-1.540
H9	0.417	-1.348	-1.930
H10	-1.253	-0.872	-1.540

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1777	1.3877	1.3877	2.2615	2.2615	3.1243	2.8428	3.1243	2.8428
O2	1.1777		2.2854	2.2854	3.3933	3.3933	4.2089	3.8881	4.2089	3.8881
O3	1.3877	2.2854		2.2518	1.3877	2.2909	2.0323	2.0379	3.1935	2.8424
O4	1.3877	2.2854	2.2518		2.2909	1.3877	3.1935	2.8424	2.0323	2.0379
C5	2.2615	3.3933	1.3877	2.2909		1.5287	1.0897	1.0952	2.1978	2.1849
C6	2.2615	3.3933	2.2909	1.3877	1.5287		2.1978	2.1849	1.0897	1.0952
H7	3.1243	4.2089	2.0323	3.1935	1.0897	2.1978		1.7796	2.8213	2.4032
H8	2.8428	3.8881	2.0379	2.8424	1.0952	2.1849	1.7796		2.4032	3.0526
H9	3.1243	4.2089	3.1935	2.0323	2.1978	1.0897	2.8213	2.4032		1.7796
H10	2.8428	3.8881	2.8424	2.0379	2.1849	1.0952	2.4032	3.0526	1.7796

picture of Ethylene carbonate state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C5	109.145	C1	O4	C6	109.145
O2	C1	O3	125.773	O2	C1	O4	125.773
O3	C1	O4	108.454	O3	C5	C6	103.433
O3	C5	H7	109.651	O3	C5	H8	109.763
O4	C6	C5	103.433	O4	C6	H9	109.651
O4	C6	H10	109.763	C5	C6	H9	113.081
C5	C6	H10	111.689	C6	C5	H7	113.081
C6	C5	H8	111.689	H7	C5	H8	109.076
H9	C6	H10	109.076

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.294
2	O	-0.270
3	O	-0.166
4	O	-0.166
5	C	-0.128
6	C	-0.128
7	H	0.144
8	H	0.138
9	H	0.144
10	H	0.138

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-4.982	4.982
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.256	0.272	0.000
y	0.272	-36.646	0.000
z	0.000	0.000	-35.954

Traceless
	x	y	z
x	4.044	0.272	0.000
y	0.272	-2.541	0.000
z	0.000	0.000	-1.503

Polar
3z²-r²	-3.005
x²-y²	4.390
xy	0.272
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.780	0.157	0.000
y	0.157	5.631	0.000
z	0.000	0.000	7.821

<r²> (average value of r²) Å²

<r²>	126.925
(<r²>)^1/2	11.266

All results from a given calculation for C₂H₄CO₃ (Ethylene carbonate)

using model chemistry: HSEh1PBE/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C2H4CO3 (Ethylene carbonate)

using model chemistry: HSEh1PBE/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for C₂H₄CO₃ (Ethylene carbonate)